MMsINC Database Search


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MMsINC code: MMs01598961

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S

SMILES:

S(CC(=O)N1CCCC1=O)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1C)C

InChI:

InChI=1/C22H21N3O3S/c1-14-9-10-15(2)18(12-14)25-21(28)16-6-3-4-7-17(16)23-22(25)29-13-20(27)24-11-5-8-19(24)26/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.368 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -6.27797	SlogP: 3.83354	Reactive groups: 0

Topological Properties
Globularity: 0.11277	Sterimol/B1: 2.29507	Sterimol/B2: 2.55009	Sterimol/B3: 7.02829
Sterimol/B4: 11.3213	Sterimol/L: 15.3835

Surface and Volume Properties
Accessible surface: 663.756	Positive charged surface: 406.423	Negative charged surface: 257.333	Volume: 378
Hydrophobic surface: 554.116	Hydrophilic surface: 109.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.